学术探索
学术期刊
新闻热点
数据分析
智能评审

THE WELL-TEMPERED GTF BASIS-SETS IN CALCULATIONS ON THE S2DN, S1DN+1, AND DN+2 CONFIGURATIONS OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL ATOMS

被引：12
作者：
KLOBUKOWSKI, M
HUZINAGA, S
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1986年 / 84卷 / 01期
关键词：
D O I：
10.1063/1.450141
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
引用
收藏
页码：323 / 325
页数：3
相关论文
共 5 条
[1]   GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384
[2]   THE WELL-TEMPERED GTF BASIS-SETS AND THEIR APPLICATIONS IN THE SCF CALCULATIONS ON N-2, CO, NA-2, AND P-2 [J].
HUZINAGA, S ;
KLOBUKOWSKI, M ;
TATEWAKI, H .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1985, 63 (07) :1812-1828
[3]  
HUZINAGA S, CHEM PHYS LETT
[4]   RELATIVISTIC CONTRIBUTIONS TO THE LOW-LYING EXCITATION-ENERGIES AND IONIZATION-POTENTIALS OF THE TRANSITION-METALS [J].
MARTIN, RL ;
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (09) :4539-4545
[5]   SUPPLEMENTAL BASIS FUNCTIONS FOR THE 2ND TRANSITION ROW ELEMENTS [J].
WALCH, SP ;
BAUSCHLICHER, CW ;
NELIN, CJ .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (07) :3600-3602
1